1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(2-methylphenyl)pyrrolidine

• ChemBase编号: 605629
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-15-7-3-4-8-17(15)19-9-5-11-23(19)20(25)18-13-16-14-22(2)10-6-12-24(16)21-18/h3-4,7-8,13,19H,5-6,9-12,14H2,1-2H3
• InChIKey: IOKKWMSNHSJHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(2-methylphenyl)pyrrolidine
• IUPAC传统名: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(2-methylphenyl)pyrrolidine
• 别名: 5-methyl-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.009459
• LogD (pH = 7.4): 2.3868544
• Log P: 2.5382404
• 摩尔折射率: 111.6428 cm^3
• 极化性: 37.893044 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2